21C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C20 | sing | 1.53Å | 1.50Å | |
| C13 | C12 | sing | 1.53Å | 1.49Å | |
| C13 | N14 | sing | 1.46Å | 1.40Å | |
| C17 | S15 | sing | 1.81Å | 1.79Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C21 | N10 | sing | 1.47Å | 1.44Å | |
| CL1 | C02 | sing | 1.74Å | 1.74Å | |
| C02 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C25 | sing | 1.38Å | 1.37Å | Aromatic |
| C03 | CL2 | sing | 1.74Å | 1.72Å | |
| C03 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.37Å | Aromatic |
| C06 | N07 | sing | 1.40Å | 1.43Å | |
| C06 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| N07 | C08 | sing | 1.46Å | 1.46Å | |
| C08 | C09 | sing | 1.51Å | 1.51Å | |
| C09 | N10 | sing | 1.35Å | 1.46Å | |
| C09 | O22 | doub | 1.21Å | 1.24Å | |
| N10 | C11 | sing | 1.47Å | 1.45Å | |
| C11 | C12 | sing | 1.53Å | 1.48Å | |
| N14 | S15 | sing | 1.66Å | 1.65Å | |
| S15 | O16 | doub | 1.42Å | 1.45Å | |
| S15 | O19 | doub | 1.42Å | 1.43Å | |
| C23 | O24 | sing | 1.36Å | 1.39Å | |
| C23 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| O24 | H241 | sing | 0.97Å | 0.95Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C13 | C12 | 111.4° | 109.6° |
| C20 | C13 | N14 | 112.5° | 109.5° |
| C13 | C20 | C21 | 112.5° | 109.3° |
| C20 | C13 | H131 | 108.6° | 109.5° |
| C13 | C20 | H201 | 108.7° | 109.5° |
| C13 | C20 | H202 | 108.7° | 109.5° |
| C12 | C13 | N14 | 105.5° | 109.4° |
| C13 | C12 | C11 | 111.2° | 109.3° |
| C12 | C13 | H131 | 108.7° | 109.4° |
| C13 | C12 | H121 | 109.0° | 109.5° |
| C13 | C12 | H122 | 109.0° | 109.5° |
| C13 | N14 | S15 | 116.9° | 120.1° |
| N14 | C13 | H131 | 110.0° | 109.4° |
| C13 | N14 | H141 | 107.6° | 119.9° |
| S15 | C17 | C18 | 114.5° | 109.5° |
| C17 | S15 | N14 | 109.5° | 104.4° |
| C17 | S15 | O16 | 109.2° | 110.6° |
| C17 | S15 | O19 | 109.5° | 110.6° |
| S15 | C17 | H171 | 108.2° | 109.5° |
| S15 | C17 | H172 | 108.2° | 109.4° |
| C18 | C17 | H171 | 108.2° | 109.4° |
| C18 | C17 | H172 | 108.2° | 109.5° |
| C17 | C18 | H182 | 109.5° | 109.4° |
| C17 | C18 | H183 | 109.5° | 109.5° |
| C17 | C18 | H2 | 109.5° | 109.5° |
| C20 | C21 | N10 | 108.0° | 108.8° |
| C21 | C20 | H201 | 108.7° | 109.5° |
| C21 | C20 | H202 | 108.7° | 109.5° |
| C20 | C21 | H211 | 109.9° | 109.6° |
| C20 | C21 | H212 | 109.8° | 109.6° |
| C21 | N10 | C09 | 124.8° | 120.6° |
| C21 | N10 | C11 | 112.1° | 118.7° |
| N10 | C21 | H211 | 109.8° | 109.6° |
| N10 | C21 | H212 | 109.9° | 109.6° |
| CL1 | C02 | C03 | 118.0° | 119.9° |
| CL1 | C02 | C25 | 122.2° | 119.9° |
| C03 | C02 | C25 | 119.9° | 120.2° |
| C02 | C03 | CL2 | 118.2° | 120.0° |
| C02 | C03 | C05 | 122.0° | 120.1° |
| C02 | C25 | C23 | 118.5° | 120.0° |
| C02 | C25 | H251 | 120.7° | 120.0° |
| CL2 | C03 | C05 | 119.8° | 119.9° |
| C03 | C05 | C06 | 118.3° | 120.0° |
| C03 | C05 | H051 | 120.9° | 120.0° |
| C05 | C06 | N07 | 121.6° | 120.1° |
| C05 | C06 | C23 | 120.3° | 119.9° |
| C06 | C05 | H051 | 120.8° | 120.0° |
| N07 | C06 | C23 | 118.1° | 120.0° |
| C06 | N07 | C08 | 120.8° | 120.0° |
| C06 | N07 | H071 | 106.6° | 120.0° |
| C06 | C23 | O24 | 118.1° | 120.1° |
| C06 | C23 | C25 | 121.0° | 119.8° |
| N07 | C08 | C09 | 111.3° | 109.5° |
| C08 | N07 | H071 | 106.6° | 120.0° |
| N07 | C08 | H081 | 109.0° | 109.5° |
| N07 | C08 | H082 | 109.0° | 109.5° |
| C08 | C09 | N10 | 118.3° | 120.0° |
| C08 | C09 | O22 | 121.3° | 120.0° |
| C09 | C08 | H081 | 109.0° | 109.5° |
| C09 | C08 | H082 | 109.0° | 109.5° |
| N10 | C09 | O22 | 120.3° | 120.0° |
| C09 | N10 | C11 | 123.1° | 120.7° |
| N10 | C11 | C12 | 113.5° | 108.8° |
| N10 | C11 | H111 | 108.5° | 109.6° |
| N10 | C11 | H112 | 108.4° | 109.5° |
| C12 | C11 | H111 | 108.4° | 109.6° |
| C12 | C11 | H112 | 108.5° | 109.6° |
| C11 | C12 | H121 | 109.1° | 109.4° |
| C11 | C12 | H122 | 109.0° | 109.5° |
| N14 | S15 | O16 | 108.7° | 104.2° |
| N14 | S15 | O19 | 113.3° | 104.3° |
| S15 | N14 | H141 | 107.6° | 120.0° |
| O16 | S15 | O19 | 106.5° | 121.0° |
| O24 | C23 | C25 | 120.9° | 120.1° |
| C23 | O24 | H241 | 109.5° | 114.0° |
| C23 | C25 | H251 | 120.8° | 120.0° |
| H171 | C17 | H172 | 109.4° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.7° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.7° |
| H121 | C12 | H122 | 109.5° | 109.6° |
| H182 | C18 | H183 | 109.4° | 109.5° |
| H182 | C18 | H2 | 109.5° | 109.5° |
| H183 | C18 | H2 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C13 | C12 | N14 | 122.4° | 120.1° |
| C20 | C13 | C12 | H131 | 119.6° | 120.0° |
| C20 | C13 | N14 | H131 | 121.2° | 120.0° |
| C13 | C20 | C21 | H201 | 120.4° | 120.0° |
| C13 | C20 | C21 | H202 | 120.4° | 119.9° |
| C13 | C20 | C21 | N10 | 57.5° | 54.6° |
| C20 | C13 | C12 | C11 | 48.2° | 61.3° |
| C20 | C13 | N14 | S15 | 103.0° | 145.0° |
| C13 | C20 | H201 | H202 | 118.6° | 120.0° |
| C13 | C20 | C21 | H211 | 62.2° | 65.1° |
| C13 | C20 | C21 | H212 | 177.3° | 174.4° |
| C20 | C13 | C12 | H121 | 72.1° | 58.6° |
| C20 | C13 | C12 | H122 | 168.4° | 178.7° |
| C20 | C13 | N14 | H141 | 135.9° | 35.0° |
| C12 | C13 | N14 | H131 | 117.1° | 119.9° |
| C12 | C13 | C20 | C21 | 52.9° | 61.3° |
| C13 | C12 | C11 | N10 | 51.1° | 54.6° |
| C13 | C12 | C11 | H121 | 120.2° | 119.9° |
| C13 | C12 | C11 | H122 | 120.2° | 120.0° |
| C12 | C13 | N14 | S15 | 135.3° | 94.9° |
| C12 | C13 | C20 | H201 | 173.3° | 178.7° |
| C12 | C13 | C20 | H202 | 67.6° | 58.6° |
| C13 | C12 | C11 | H111 | 69.5° | 65.2° |
| C13 | C12 | C11 | H112 | 171.7° | 174.4° |
| C13 | C12 | H121 | H122 | 119.2° | 120.1° |
| C12 | C13 | N14 | H141 | 14.2° | 85.1° |
| C13 | N14 | S15 | C17 | 72.8° | 65.0° |
| N14 | C13 | C20 | C21 | 171.1° | 178.6° |
| N14 | C13 | C12 | C11 | 170.6° | 178.6° |
| C13 | N14 | S15 | H141 | 121.1° | 180.0° |
| C13 | N14 | S15 | O16 | 167.9° | 51.1° |
| C13 | N14 | S15 | O19 | 49.7° | 178.9° |
| N14 | C13 | C20 | H201 | 68.4° | 58.7° |
| N14 | C13 | C20 | H202 | 50.7° | 61.4° |
| N14 | C13 | C12 | H121 | 50.3° | 61.5° |
| N14 | C13 | C12 | H122 | 69.2° | 58.6° |
| S15 | C17 | C18 | H171 | 120.8° | 120.0° |
| S15 | C17 | C18 | H172 | 120.8° | 120.0° |
| C17 | S15 | N14 | O16 | 119.2° | 116.1° |
| C17 | S15 | N14 | O19 | 122.6° | 116.1° |
| C17 | S15 | O16 | O19 | 118.1° | 131.6° |
| S15 | C17 | H171 | H172 | 117.7° | 120.0° |
| C17 | S15 | N14 | H141 | 48.2° | 115.0° |
| S15 | C17 | C18 | H182 | 180.0° | 60.0° |
| S15 | C17 | C18 | H183 | 60.0° | 60.0° |
| S15 | C17 | C18 | H2 | 60.0° | 180.0° |
| C18 | C17 | S15 | N14 | 45.7° | 180.0° |
| C18 | C17 | S15 | O16 | 73.3° | 68.4° |
| C18 | C17 | S15 | O19 | 170.5° | 68.4° |
| C18 | C17 | H171 | H172 | 117.7° | 120.0° |
| C17 | C18 | H182 | H183 | 120.0° | 120.0° |
| C17 | C18 | H182 | H2 | 120.1° | 120.0° |
| C17 | C18 | H183 | H2 | 120.0° | 120.0° |
| C20 | C21 | N10 | H211 | 119.8° | 119.8° |
| C20 | C21 | N10 | H212 | 119.8° | 119.8° |
| C20 | C21 | N10 | C09 | 121.1° | 126.4° |
| C20 | C21 | N10 | C11 | 59.3° | 53.6° |
| C21 | C20 | C13 | H131 | 66.8° | 58.6° |
| C21 | C20 | H201 | H202 | 118.6° | 120.1° |
| C20 | C21 | H211 | H212 | 120.7° | 120.3° |
| C21 | N10 | C09 | C08 | 177.8° | 180.0° |
| C21 | N10 | C09 | C11 | 179.6° | 180.0° |
| C21 | N10 | C09 | O22 | 0.4° | 0.0° |
| C21 | N10 | C11 | C12 | 58.4° | 53.6° |
| N10 | C21 | C20 | H201 | 178.0° | 174.6° |
| N10 | C21 | C20 | H202 | 62.9° | 65.3° |
| N10 | C21 | H211 | H212 | 120.7° | 120.4° |
| C21 | N10 | C11 | H111 | 62.2° | 66.2° |
| C21 | N10 | C11 | H112 | 179.0° | 173.4° |
| CL1 | C02 | C03 | C25 | 179.2° | 179.7° |
| CL1 | C02 | C03 | CL2 | 0.1° | 0.0° |
| CL1 | C02 | C03 | C05 | 179.6° | 180.0° |
| CL1 | C02 | C25 | C23 | 179.8° | 179.7° |
| CL1 | C02 | C25 | H251 | 0.2° | 0.1° |
| C02 | C03 | CL2 | C05 | 179.7° | 180.0° |
| C02 | C03 | C05 | C06 | 1.7° | 0.0° |
| C03 | C02 | C25 | C23 | 0.6° | 0.6° |
| C02 | C03 | C05 | H051 | 178.3° | 180.0° |
| C03 | C02 | C25 | H251 | 179.4° | 179.7° |
| C25 | C02 | C03 | CL2 | 179.1° | 179.7° |
| C25 | C02 | C03 | C05 | 1.2° | 0.3° |
| C02 | C25 | C23 | C06 | 0.7° | 0.6° |
| C02 | C25 | C23 | O24 | 179.2° | 179.7° |
| C02 | C25 | C23 | H251 | 180.0° | 179.6° |
| CL2 | C03 | C05 | C06 | 178.6° | 180.0° |
| CL2 | C03 | C05 | H051 | 1.3° | 0.0° |
| C03 | C05 | C06 | H051 | 180.0° | 180.0° |
| C03 | C05 | C06 | N07 | 180.0° | 180.0° |
| C03 | C05 | C06 | C23 | 1.7° | 0.0° |
| C05 | C06 | N07 | C23 | 178.4° | 180.0° |
| C05 | C06 | N07 | C08 | 26.3° | 0.0° |
| C05 | C06 | C23 | O24 | 178.7° | 180.0° |
| C05 | C06 | C23 | C25 | 1.2° | 0.3° |
| C05 | C06 | N07 | H071 | 95.3° | 180.0° |
| C06 | N07 | C08 | H071 | 121.6° | 180.0° |
| C06 | N07 | C08 | C09 | 62.8° | 180.0° |
| N07 | C06 | C23 | O24 | 0.3° | 0.0° |
| N07 | C06 | C23 | C25 | 179.6° | 179.7° |
| N07 | C06 | C05 | H051 | 0.0° | 0.0° |
| C06 | N07 | C08 | H081 | 57.5° | 60.0° |
| C06 | N07 | C08 | H082 | 177.0° | 60.0° |
| C23 | C06 | N07 | C08 | 152.0° | 180.0° |
| C06 | C23 | O24 | C25 | 179.9° | 179.6° |
| C23 | C06 | C05 | H051 | 178.3° | 180.0° |
| C23 | C06 | N07 | H071 | 86.4° | 0.0° |
| C06 | C23 | O24 | H241 | 180.0° | 90.0° |
| C06 | C23 | C25 | H251 | 179.3° | 179.7° |
| N07 | C08 | C09 | H081 | 120.3° | 120.0° |
| N07 | C08 | C09 | H082 | 120.3° | 120.0° |
| N07 | C08 | C09 | N10 | 68.3° | 180.0° |
| N07 | C08 | C09 | O22 | 109.8° | 0.0° |
| N07 | C08 | H081 | H082 | 119.1° | 120.0° |
| C08 | C09 | N10 | O22 | 178.1° | 180.0° |
| C08 | C09 | N10 | C11 | 2.7° | 0.0° |
| C09 | C08 | N07 | H071 | 175.7° | 0.0° |
| C09 | C08 | H081 | H082 | 119.2° | 120.0° |
| C09 | N10 | C11 | C12 | 122.0° | 126.4° |
| C09 | N10 | C21 | H211 | 119.2° | 113.8° |
| C09 | N10 | C21 | H212 | 1.3° | 6.6° |
| N10 | C09 | C08 | H081 | 171.4° | 60.0° |
| N10 | C09 | C08 | H082 | 52.0° | 60.0° |
| C09 | N10 | C11 | H111 | 117.4° | 113.8° |
| C09 | N10 | C11 | H112 | 1.4° | 6.6° |
| O22 | C09 | N10 | C11 | 179.2° | 180.0° |
| O22 | C09 | C08 | H081 | 10.4° | 120.0° |
| O22 | C09 | C08 | H082 | 129.9° | 120.0° |
| N10 | C11 | C12 | H111 | 120.6° | 119.8° |
| N10 | C11 | C12 | H112 | 120.6° | 119.7° |
| C11 | N10 | C21 | H211 | 60.5° | 66.2° |
| C11 | N10 | C21 | H212 | 179.1° | 173.4° |
| N10 | C11 | H111 | H112 | 118.1° | 120.3° |
| N10 | C11 | C12 | H121 | 69.1° | 65.3° |
| N10 | C11 | C12 | H122 | 171.4° | 174.6° |
| C11 | C12 | C13 | H131 | 71.5° | 58.7° |
| C12 | C11 | H111 | H112 | 118.2° | 120.4° |
| C11 | C12 | H121 | H122 | 119.2° | 120.1° |
| N14 | S15 | O16 | O19 | 122.4° | 116.7° |
| S15 | N14 | C13 | H131 | 18.2° | 25.0° |
| N14 | S15 | C17 | H171 | 166.4° | 60.0° |
| N14 | S15 | C17 | H172 | 75.1° | 60.0° |
| O16 | S15 | C17 | H171 | 47.5° | 51.6° |
| O16 | S15 | C17 | H172 | 166.0° | 171.6° |
| O16 | S15 | N14 | H141 | 71.0° | 128.9° |
| O19 | S15 | C17 | H171 | 68.7° | 171.6° |
| O19 | S15 | C17 | H172 | 49.8° | 51.6° |
| O19 | S15 | N14 | H141 | 170.8° | 1.1° |
| O24 | C23 | C25 | H251 | 0.8° | 0.1° |
| C25 | C23 | O24 | H241 | 0.0° | 89.7° |
| H131 | C13 | C20 | H201 | 53.6° | 61.3° |
| H131 | C13 | C20 | H202 | 172.7° | 178.6° |
| H131 | C13 | C12 | H121 | 168.3° | 178.6° |
| H131 | C13 | C12 | H122 | 48.8° | 61.3° |
| H131 | C13 | N14 | H141 | 102.9° | 155.0° |
| H171 | C17 | C18 | H182 | 59.3° | 180.0° |
| H171 | C17 | C18 | H183 | 179.2° | 60.0° |
| H171 | C17 | C18 | H2 | 60.8° | 60.0° |
| H172 | C17 | C18 | H182 | 59.2° | 60.0° |
| H172 | C17 | C18 | H183 | 60.8° | 180.0° |
| H172 | C17 | C18 | H2 | 179.3° | 60.0° |
| H201 | C20 | C21 | H211 | 58.2° | 54.8° |
| H201 | C20 | C21 | H212 | 62.3° | 65.6° |
| H202 | C20 | C21 | H211 | 177.3° | 174.9° |
| H202 | C20 | C21 | H212 | 56.9° | 54.5° |
| H071 | N07 | C08 | H081 | 64.1° | 120.0° |
| H071 | N07 | C08 | H082 | 55.4° | 120.0° |
| H111 | C11 | C12 | H121 | 170.3° | 174.9° |
| H111 | C11 | C12 | H122 | 50.8° | 54.8° |
| H112 | C11 | C12 | H121 | 51.5° | 54.4° |
| H112 | C11 | C12 | H122 | 68.0° | 65.6° |
| H182 | C18 | H183 | H2 | 120.0° | 120.0° |
